GENERAL INFO

Title: 000167696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 19 N 1 O 4 Si 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1173.64149190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2847 0.3207 -0.0834 0.4369

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5128 -93.4079 -93.7175 3.6898 2.2459 -5.2872

JOB |

Energies

Energy Value Units
SCF Done: -1173.64145185 Eh
Zero-point correction 0.253284 Eh
Thermal correction to Energy 0.274031 Eh
Thermal correction to Enthalpy 0.274975 Eh
Thermal correction to Gibbs Free Energy 0.201597 Eh
Sum of electronic and zero-point Energies -1173.388168 Eh
Sum of electronic and thermal Energies -1173.367421 Eh
Sum of electronic and thermal Enthalpies -1173.366476 Eh
Sum of electronic and thermal Free Energies -1173.439855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2583 0.3466 -0.0643 0.4370

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4073 -92.4666 -93.7351 4.6535 3.1615 -4.8796

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